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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

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Publication Date
Sun Mar 01 2009
Journal Name
Journal Of The College Of Basic Education, Al-mustansiriyah University
Artin Exponent for the special linear group SL(2,pk)where pk = 9,25 and 27
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Publication Date
Thu Jan 30 2014
Journal Name
Al-kindy College Medical Journal
Dyslipidemia among patients with type 2 diabetes mellitus visiting Specialized Center for Diabetes and Endocrinology
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Background:The most common pattern of dyslipidemia in diabetic patients is increased triglyceride (TG) and decreased HDL cholesterol level, The concentration of LDL cholesterol in diabetic patients is usually not significantly different from non diabetic individuals, Diabetic patients may have elevated levels of non-HDL cholesterol [ LDL+VLDL]. However type 2 diabetic patients typically have apreponderance of smaller ,denser LDL particles which possibly increases atherogenicity even if the absolute concentration of LDL cholesterol is not significantly increased. The Third Adult Treatment Panel of the National Cholesterol Education Program (NCEP III) and the American Heart Association (AHA ) have designate diabetes as a coronary heart dis

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Publication Date
Thu May 02 2013
Journal Name
Diyala Journal For Pure Sciences
Synthesis and Characterization of Mixed Ligands of Dithizone and Schiff Base Complexes with Selected Metal Ions.
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Salicylaldehyde was react with 4-amino-2,3-dimethyl-1-phenyl-3-pyrazoline-5-on to produce the Schiff base ligand 2,3-dimethyl-1-phenyl-4-salicylidene-3-pyrazoline-5-on (L). The prepared ligand was identified by Microelemental Analysis, and FT.IR, UV-Vis spectroscopic techniques. A new complexes of Fe(III),Co(II),Ni(II),Cu(II),Ce(III) and Pb(II) with mixed ligands of dithizone (DTZ) and Schiff base were prepared in aqueous ethanol with a 2:2:1 M:L:DTZ. The prepared complexes were characterized using flame atomic absorption, (C.H.N) Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. In addition biological activity of the ligands and complexes against two selected type of bacteria

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Publication Date
Thu Jun 08 2023
Journal Name
Egyptian Journal Of Chemistry
Ring Opining polymerization of caprolactone And Antibacterial activity by Mixed Ligand of Metal(II) and (III)
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Reaction of L1 [((E)-N1-(nitrobenzylidene)benzene-1,2-diamine] and L2( m-aminophenol), and one equivalent of di- or tri-valent metals(Cr(ӀӀӀ), Mn(ӀӀ), Fe(ӀӀӀ), Co(ӀӀ), Ni(ӀӀ), Cu(ӀӀ) and Zn(ӀӀ) afforded the complexes [M(L1)(L2)2]Cl, M=Cr(ӀӀӀ) and Fe(ӀӀӀ) and the complexes [M(L1)(L2)2] M= Mn(ӀӀ), Co(ӀӀ), Ni(ӀӀ), Cu(ӀӀ) and Zn(ӀӀ). The structure of the Schiff base ligand and their complexes are characterized by (C:H:N), FT.IR, UV.Vis, 1HNMR, 13CNMR and mass spectral. The presence of metal in the complexes are characterized by flame atomic absorption. The spectral data of the complexes have revealed the octahedral geometry. The (L1), (L2) and mixed ligand metal complexes were screened for their ability as cataly

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Publication Date
Fri Jan 01 2010
Journal Name
Al- Mustansiriya J. Sci
Synthesis and Characterization of Mixed Ligand Complexes of Some Transition Metals with Alanine and 8-Hydroxyqinoline
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The mixed ligand complexes of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) with alanine and 8-hydroxyqinoline (Oxine) were synthesized and characterized by FT-IR ,spectra electronic, flam-AAS] along with conductivity measurements , solubility , melting point, magnetic susceptipibility.The synthesized complexes were tested in vitro for antimicrobial activity. The results obtained indicated that some of these complexes are more active than with others.

Publication Date
Fri Jun 01 2018
Journal Name
Oriental Journal Of Chemistry
Synthesis, Spectral and Biochemical Studies of New Complexes of Mixed Ligand Schiff Base and Anthranilic Acid
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In this rescrch,new mixed ligand Schiff base complexes of Mn(II),Co(II),Ni(II),Cu(II), Cd(II), and Hg(II) are formulated from the Schiff base( L)resulting from  o-phathalaldehyde(o-PA) with p-nitroaniline(p-NA)as a primary ligand and anthranilic acid as a subordinate ligand. Diagnosis of prepared Ligand and its complexes is done by spectral methods mass spectrometer;1H -NMR for ligand Schiff base FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studies for the all new complexes have shown octahedral geometries. The study of organicperformance  of ligand Schiff base and its complexes show various activity agansit four type of bactria two gram (+) and two gram (-) .

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Publication Date
Tue Jan 31 2023
Journal Name
Journal Of Legal Sciences
Compensation for Psychological Damage Caused by Negligence - A Comparative Study
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Psychological damage is one of the damages that can be compensated under the fault of negligence in the framework of English law, where the latter intends to include an enumeration of civil errors on the basis of which liability can be determined, and aims under each of these errors to protect a specific interest (for example, defamation protects Among the damage to reputation and inconvenience are the rights contained on the land), and the same is true for the rest of the other errors. Compensation for psychological damage resulting from negligence has raised problems in cases where the psychological injury is "pure", that is, those that are not accompanied by a physical injury, which required subjecting them to special requirements by the

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Are obese women potential for inflammatory process? A pilot study
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This study was designed to look for certain biochemical markers(serum uric acid and serum peroxynitrite) in women presented with obesity and to compare the level of these markers with non-obese women. A total number of 63 women were recruited from outpatients and private clinics to admit in this study. The patients were grouped into non obese women (Group I) and obese women (Group II). The anthropometric and blood pressure were determined and venous blood was obtained from each patient for determination of C-reactive protein, uric acid and peroxynitrite. The results showed that there were no significant differences in age or in concomitant or associated diseases in both groups except rheumatoid arthritis which account 80% of group I and 25%

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Publication Date
Thu Aug 08 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Novel Technique for Alveolar Ridge Expansion: A Comparative Clinical Study
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Background: Piezosurgery improved the split approach by making it safer, easier, and less prone to complications when treating extremely atrophic crests. Densah drills, with their unique design, expand the ridge by densifying bone in a reverse, non-cutting mode. Objective: To assess the effectiveness of sagittal piezosurgery, which involves cutting bone to the full implant depth and then expanding it using osseodensification drills. We use this technique to expand narrow alveolar bones and simultaneously place dental implants in the maxillary and mandibular arches. Methods: Fourteen patients received 31 dental implants. The maxillary arch received 19, and the mandible received 12 dental implants. This study will include patients who

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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Cell Surface Expression of 70 KDa Heat Shock Proteins and P21 in Normal Oral Mucosa, Oral Epithelial Dysplasia and Squamous Cell Carcinoma (An Immunohistochemical Study)
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Background: Oral SCC is a complex malignancy where environmental factors, viral infections and genetic alterations most likely interact, and thus give rise to the malignant condition. The HSP70 play a direct role in apoptosis inhibition by aligning the improved integrity of a cell’s proteins with the improved chances of that particular cell’s survival.P21 gene produces p21 protein which is a potent cyclin-dependent kinase inhibitor that plays a significant role in carcinogenesis. The aims of the study were to evaluate and compare the immun-histochemical expression of the HSP70 and cell cycle protein p21in NOM, OED, and OSCC. Correlate both marker expressions with each other. Materials and methods: Forty six formalin-fixed, par

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